data_bmse000793 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000793 _Entry.Title 1_4_D_xylobiose _Entry.Version_type update _Entry.Submission_date 2011-07-22 _Entry.Accession_date 2011-07-22 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-08-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.0.46 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name 1_4_D_xylobiose loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? ? bmse000793 2 Mark Anderson ? E. ? bmse000793 3 John Markley ? L. ? bmse000793 4 Melanie Ulrch ? E. ? bmse000793 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "Madison Metabolomics Consortium" MMC bmse000793 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000793 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 72 bmse000793 "1H chemical shifts" 50 bmse000793 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2011-08-01 2011-08-01 original BMRB "Original spectra from MMC" bmse000793 2 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000793 3 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000793 4 2012-04-16 2012-04-16 update BMRB "Updating or adding transitions and assignments - again" bmse000793 5 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000793 6 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 126596833 to database loop" bmse000793 7 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000793 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000793 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmse000793 1 2 T. Barrett T. ? ? bmse000793 1 3 D. Benson D. A. ? bmse000793 1 4 S. Bryant S. H. ? bmse000793 1 5 K. Canese K. ? ? bmse000793 1 6 V. Chetvenin V. ? ? bmse000793 1 7 D. Church D. M. ? bmse000793 1 8 M. DiCuccio M. ? ? bmse000793 1 9 R. Edgar R. ? ? bmse000793 1 10 S. Federhen S. ? ? bmse000793 1 11 L. Geer L. Y. ? bmse000793 1 12 W. Helmberg W. ? ? bmse000793 1 13 Y. Kapustin Y. ? ? bmse000793 1 14 D. Kenton D. L. ? bmse000793 1 15 O. Khovayko O. ? ? bmse000793 1 16 D. Lipman D. J. ? bmse000793 1 17 T. Madden T. L. ? bmse000793 1 18 D. Maglott D. R. ? bmse000793 1 19 J. Ostell J. ? ? bmse000793 1 20 K. Pruitt K. D. ? bmse000793 1 21 G. Schuler G. D. ? bmse000793 1 22 L. Schriml L. M. ? bmse000793 1 23 E. Sequeira E. ? ? bmse000793 1 24 S. Sherry S. T. ? bmse000793 1 25 K. Sirotkin K. ? ? bmse000793 1 26 A. Souvorov A. ? ? bmse000793 1 27 G. Starchenko G. ? ? bmse000793 1 28 T. Suzek T. O. ? bmse000793 1 29 R. Tatusov R. ? ? bmse000793 1 30 T. Tatusova T. A. ? bmse000793 1 31 L. Bagner L. ? ? bmse000793 1 32 E. Yaschenko E. ? ? bmse000793 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000793 _Assembly.ID 1 _Assembly.Name 1,4-D-xylobiose _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 1,4-D-xylobiose 1 $1,4-D-xylobiose yes native no no ? ? ? bmse000793 1 stop_ save_ save_1,4-D-xylobiose _Entity.Sf_category entity _Entity.Sf_framecode 1,4-D-xylobiose _Entity.Entry_ID bmse000793 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 1,4-D-xylobiose _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000793 1 stop_ save_ save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000793 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $1,4-D-xylobiose . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000793 1 stop_ save_ save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000793 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $1,4-D-xylobiose . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000793 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000793 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 1,4-D-xylobiose _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000793 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9?,10+/m1/s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H18 O9' _Chem_comp.Formula_weight 282.24452 _Chem_comp.Formula_mono_iso_wt_nat 282.0950821767 _Chem_comp.Formula_mono_iso_wt_13C 292.1286305547 _Chem_comp.Formula_mono_iso_wt_15N 282.0950821767 _Chem_comp.Formula_mono_iso_wt_13C_15N 292.1286305547 _Chem_comp.Image_file_name standards/1_4_D_xylobiose/lit/439538.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/1_4_D_xylobiose/lit/439538.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Xylobiose synonym bmse000793 1 1,4-D-xylobiose synonym bmse000793 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID (2S,3R,4S,5R)-2-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol PUBCHEM_IUPAC_NAME bmse000793 1 (2S,3R,4S,5R)-2-[(3R,4R,5R)-4,5,6-trihydroxytetrahydropyran-3-yl]oxytetrahydropyran-3,4,5-triol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000793 1 (2S,3R,4S,5R)-2-[(3R,4R,5R)-4,5,6-trihydroxytetrahydropyran-3-yl]oxytetrahydropyran-3,4,5-triol PUBCHEM_IUPAC_OPENEYE_NAME bmse000793 1 (2S,3R,4S,5R)-2-[[(3R,4R,5R)-4,5,6-trihydroxy-3-oxanyl]oxy]oxane-3,4,5-triol PUBCHEM_IUPAC_CAS_NAME bmse000793 1 (2S,3R,4S,5R)-2-[(3R,4R,5R)-4,5,6-tris(oxidanyl)oxan-3-yl]oxyoxane-3,4,5-triol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000793 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1C(C(C(C(O1)OC2COC(C(C2O)O)O)O)O)O bmse000793 1 isomeric C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2COC([C@@H]([C@H]2O)O)O)O)O)O bmse000793 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O ? ? ? ? 6.0010 0.6550 bmse000793 1 O2 O ? ? ? ? 6.8671 -0.8450 bmse000793 1 O3 O ? ? ? ? 4.2690 -1.3450 bmse000793 1 O4 O ? ? ? ? 4.2690 1.6550 bmse000793 1 O5 O ? ? ? ? 7.7331 1.6550 bmse000793 1 O6 O ? ? ? ? 9.4651 0.6550 bmse000793 1 O7 O ? ? ? ? 2.5369 0.6550 bmse000793 1 O8 O ? ? ? ? 9.4651 -1.3450 bmse000793 1 O9 O ? ? ? ? 2.5369 -1.3450 bmse000793 1 C10 C ? ? ? ? 5.1350 0.1550 bmse000793 1 C11 C ? ? ? ? 4.2690 0.6550 bmse000793 1 C12 C ? ? ? ? 6.8671 0.1550 bmse000793 1 C13 C ? ? ? ? 7.7331 0.6550 bmse000793 1 C14 C ? ? ? ? 8.5991 0.1550 bmse000793 1 C15 C ? ? ? ? 3.4030 0.1550 bmse000793 1 C16 C ? ? ? ? 8.5991 -0.8450 bmse000793 1 C17 C ? ? ? ? 5.1350 -0.8450 bmse000793 1 C18 C ? ? ? ? 3.4030 -0.8450 bmse000793 1 C19 C ? ? ? ? 7.7331 -1.3450 bmse000793 1 H20 H ? ? ? ? 5.1350 0.7750 bmse000793 1 H21 H ? ? ? ? 4.8059 0.9650 bmse000793 1 H22 H ? ? ? ? 6.3301 -0.1550 bmse000793 1 H23 H ? ? ? ? 8.2700 0.9650 bmse000793 1 H24 H ? ? ? ? 8.5991 0.7750 bmse000793 1 H25 H ? ? ? ? 3.4030 0.7750 bmse000793 1 H26 H ? ? ? ? 8.5991 -1.4650 bmse000793 1 H27 H ? ? ? ? 5.3471 -1.4276 bmse000793 1 H28 H ? ? ? ? 5.7456 -0.7373 bmse000793 1 H29 H ? ? ? ? 3.4030 -1.6950 bmse000793 1 H30 H ? ? ? ? 7.3346 -1.8200 bmse000793 1 H31 H ? ? ? ? 8.1316 -1.8200 bmse000793 1 H32 H ? ? ? ? 3.7320 1.9650 bmse000793 1 H33 H ? ? ? ? 8.2700 1.9650 bmse000793 1 H34 H ? ? ? ? 10.0021 0.3450 bmse000793 1 H35 H ? ? ? ? 2.0000 0.3450 bmse000793 1 H36 H ? ? ? ? 9.4651 -1.9650 bmse000793 1 H37 H ? ? ? ? 2.5369 -1.9650 bmse000793 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 ? bmse000793 1 O2 O2 ? bmse000793 1 O3 O3 ? bmse000793 1 O4 O4 ? bmse000793 1 O5 O5 ? bmse000793 1 O6 O6 ? bmse000793 1 O7 O7 ? bmse000793 1 O8 O8 ? bmse000793 1 O9 O9 ? bmse000793 1 C10 C10 ? bmse000793 1 C11 C11 ? bmse000793 1 C12 C12 ? bmse000793 1 C13 C13 ? bmse000793 1 C14 C14 ? bmse000793 1 C15 C15 ? bmse000793 1 C16 C16 ? bmse000793 1 C17 C17 ? bmse000793 1 C18 C18 ? bmse000793 1 C19 C19 ? bmse000793 1 H20 H20 ? bmse000793 1 H21 H21 ? bmse000793 1 H22 H22 ? bmse000793 1 H23 H23 ? bmse000793 1 H24 H24 ? bmse000793 1 H25 H25 ? bmse000793 1 H26 H26 ? bmse000793 1 H27 H27 ? bmse000793 1 H28 H28 ? bmse000793 1 H29 H29 ? bmse000793 1 H30 H30 ? bmse000793 1 H31 H31 ? bmse000793 1 H32 H32 ? bmse000793 1 H33 H33 ? bmse000793 1 H34 H34 ? bmse000793 1 H35 H35 ? bmse000793 1 H36 H36 ? bmse000793 1 H37 H37 ? bmse000793 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C10 O1 ? bmse000793 1 2 covalent SING C12 O1 ? bmse000793 1 3 covalent SING O2 C12 ? bmse000793 1 4 covalent SING O2 C19 ? bmse000793 1 5 covalent SING O3 C17 ? bmse000793 1 6 covalent SING O3 C18 ? bmse000793 1 7 covalent SING C11 O4 ? bmse000793 1 8 covalent SING O4 H32 ? bmse000793 1 9 covalent SING C13 O5 ? bmse000793 1 10 covalent SING O5 H33 ? bmse000793 1 11 covalent SING C14 O6 ? bmse000793 1 12 covalent SING O6 H34 ? bmse000793 1 13 covalent SING C15 O7 ? bmse000793 1 14 covalent SING O7 H35 ? bmse000793 1 15 covalent SING C16 O8 ? bmse000793 1 16 covalent SING O8 H36 ? bmse000793 1 17 covalent SING O9 C18 ? bmse000793 1 18 covalent SING O9 H37 ? bmse000793 1 19 covalent SING C10 C11 ? bmse000793 1 20 covalent SING C10 C17 ? bmse000793 1 21 covalent SING C10 H20 ? bmse000793 1 22 covalent SING C11 C15 ? bmse000793 1 23 covalent SING C11 H21 ? bmse000793 1 24 covalent SING C12 C13 ? bmse000793 1 25 covalent SING C12 H22 ? bmse000793 1 26 covalent SING C13 C14 ? bmse000793 1 27 covalent SING C13 H23 ? bmse000793 1 28 covalent SING C14 C16 ? bmse000793 1 29 covalent SING C14 H24 ? bmse000793 1 30 covalent SING C15 C18 ? bmse000793 1 31 covalent SING C15 H25 ? bmse000793 1 32 covalent SING C16 C19 ? bmse000793 1 33 covalent SING C16 H26 ? bmse000793 1 34 covalent SING C17 H27 ? bmse000793 1 35 covalent SING C17 H28 ? bmse000793 1 36 covalent SING C18 H29 ? bmse000793 1 37 covalent SING C19 H30 ? bmse000793 1 38 covalent SING C19 H31 ? bmse000793 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 126596833 sid ? 1,4-D-xylobiose ? "matching entry" ? bmse000793 1 yes PubChem 439538 cid ? 1,4-D-xylobiose ? "matching entry" ? bmse000793 1 yes CAS 6860-47-5 ? ? 1,4-D-xylobiose ? "matching entry" ? bmse000793 1 yes PubChem 4780 sid ? 1,4-D-xylobiose ? "matching entry" ? bmse000793 1 yes MMCD cq_01062 ? ? 1,4-D-xylobiose ? "matching entry" ? bmse000793 1 no "CAS Registry" 6860-47-5 "registry number" ? 1,4-D-xylobiose ? "matching entry" ? bmse000793 1 no KEGG C01630 "compound ID" ? 1,4-D-xylobiose ? "matching entry" ? bmse000793 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000793 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000793 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 1,4-D-xylobiose "natural abundance" 1 $1,4-D-xylobiose ? Solute 100 ? ? mM ? sigma 1,4-D-xylobiose ? bmse000793 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000793 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000793 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000793 1 5 DSS ? ? ? ? Reference 1 ? ? % ? ? ? ? bmse000793 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000793 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 ? pH bmse000793 1 temperature 298 ? K bmse000793 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000793 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000793 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000793 1 Processing bmse000793 1 "Data analysis" bmse000793 1 "Peak picking" bmse000793 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000793 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000793 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H, 0.5 mM" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000793 1 2 "1D 1H, 2.0 mM" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000793 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000793 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000793 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000793 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000793 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000793 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000793 1 9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000793 1 10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000793 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/1_4_D_xylobiose/nmr/bmse000793/1H.5/ "Time-domain (raw spectral data)" ? bmse000793 1 1 standards/1_4_D_xylobiose/nmr/bmse000793/spectra_png/1H.5/00.png "Spectral image" ? bmse000793 1 1 standards/1_4_D_xylobiose/nmr/bmse000793/spectra_png/1H.5/01.png "Spectral image" ? bmse000793 1 1 standards/1_4_D_xylobiose/nmr/bmse000793/spectra_png/1H.5/02.png "Spectral image" ? bmse000793 1 2 standards/1_4_D_xylobiose/nmr/bmse000793/1H_2/ "Time-domain (raw spectral data)" ? bmse000793 1 2 standards/1_4_D_xylobiose/nmr/bmse000793/spectra_png/1H_2/00.png "Spectral image" ? bmse000793 1 2 standards/1_4_D_xylobiose/nmr/bmse000793/spectra_png/1H_2/01.png "Spectral image" ? bmse000793 1 2 standards/1_4_D_xylobiose/nmr/bmse000793/spectra_png/1H_2/02.png "Spectral image" ? bmse000793 1 3 standards/1_4_D_xylobiose/nmr/bmse000793/1H/ "Time-domain (raw spectral data)" ? bmse000793 1 3 standards/1_4_D_xylobiose/nmr/bmse000793/spectra_png/1H/00.png "Spectral image" ? bmse000793 1 3 standards/1_4_D_xylobiose/nmr/bmse000793/spectra_png/1H/01.png "Spectral image" ? bmse000793 1 3 standards/1_4_D_xylobiose/nmr/bmse000793/spectra_png/1H/02.png "Spectral image" ? bmse000793 1 4 standards/1_4_D_xylobiose/nmr/bmse000793/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000793 1 4 standards/1_4_D_xylobiose/nmr/bmse000793/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000793 1 4 standards/1_4_D_xylobiose/nmr/bmse000793/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000793 1 5 standards/1_4_D_xylobiose/nmr/bmse000793/13C/ "Time-domain (raw spectral data)" ? bmse000793 1 5 standards/1_4_D_xylobiose/nmr/bmse000793/spectra_png/13C/00.png "Spectral image" ? bmse000793 1 5 standards/1_4_D_xylobiose/nmr/bmse000793/spectra_png/13C/01.png "Spectral image" ? bmse000793 1 6 standards/1_4_D_xylobiose/nmr/bmse000793/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000793 1 6 standards/1_4_D_xylobiose/nmr/bmse000793/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000793 1 6 standards/1_4_D_xylobiose/nmr/bmse000793/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000793 1 7 standards/1_4_D_xylobiose/nmr/bmse000793/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000793 1 7 standards/1_4_D_xylobiose/nmr/bmse000793/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000793 1 7 standards/1_4_D_xylobiose/nmr/bmse000793/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000793 1 8 standards/1_4_D_xylobiose/nmr/bmse000793/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000793 1 8 standards/1_4_D_xylobiose/nmr/bmse000793/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000793 1 8 standards/1_4_D_xylobiose/nmr/bmse000793/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000793 1 9 standards/1_4_D_xylobiose/nmr/bmse000793/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000793 1 9 standards/1_4_D_xylobiose/nmr/bmse000793/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000793 1 9 standards/1_4_D_xylobiose/nmr/bmse000793/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000793 1 10 standards/1_4_D_xylobiose/nmr/bmse000793/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000793 1 10 standards/1_4_D_xylobiose/nmr/bmse000793/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000793 1 10 standards/1_4_D_xylobiose/nmr/bmse000793/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000793 1 stop_ save_ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000793 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000793 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000793 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000793 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H, 0.5 mM" 1 $sample_1 bmse000793 1 2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000793 1 3 "1D 1H" 1 $sample_1 bmse000793 1 4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000793 1 5 "1D 13C" 1 $sample_1 bmse000793 1 6 "1D DEPT90" 1 $sample_1 bmse000793 1 7 "1D DEPT135" 1 $sample_1 bmse000793 1 8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000793 1 9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000793 1 10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000793 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse000793 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C10 C 13 79.296 ? ? 4 ? ? ? C10 ? bmse000793 1 2 1 1 1 C10 C 13 79.124 ? ? 4 ? ? ? C10 ? bmse000793 1 3 1 1 1 C10 C 13 78.316 ? ? 4 ? ? ? C10 ? bmse000793 1 4 1 1 1 C10 C 13 78.294 ? ? 4 ? ? ? C10 ? bmse000793 1 5 1 1 1 C10 C 13 76.711 ? ? 4 ? ? ? C10 ? bmse000793 1 6 1 1 1 C10 C 13 76.616 ? ? 4 ? ? ? C10 ? bmse000793 1 7 1 1 1 C10 C 13 75.487 ? ? 4 ? ? ? C10 ? bmse000793 1 8 1 1 1 C10 C 13 74.092 ? ? 4 ? ? ? C10 ? bmse000793 1 9 1 1 1 C10 C 13 73.660 ? ? 4 ? ? ? C10 ? bmse000793 1 10 1 1 1 C10 C 13 71.911 ? ? 4 ? ? ? C10 ? bmse000793 1 11 1 1 1 C11 C 13 79.296 ? ? 4 ? ? ? C11 ? bmse000793 1 12 1 1 1 C11 C 13 79.124 ? ? 4 ? ? ? C11 ? bmse000793 1 13 1 1 1 C11 C 13 78.316 ? ? 4 ? ? ? C11 ? bmse000793 1 14 1 1 1 C11 C 13 78.294 ? ? 4 ? ? ? C11 ? bmse000793 1 15 1 1 1 C11 C 13 76.711 ? ? 4 ? ? ? C11 ? bmse000793 1 16 1 1 1 C11 C 13 76.616 ? ? 4 ? ? ? C11 ? bmse000793 1 17 1 1 1 C11 C 13 75.487 ? ? 4 ? ? ? C11 ? bmse000793 1 18 1 1 1 C11 C 13 74.092 ? ? 4 ? ? ? C11 ? bmse000793 1 19 1 1 1 C11 C 13 73.660 ? ? 4 ? ? ? C11 ? bmse000793 1 20 1 1 1 C11 C 13 71.911 ? ? 4 ? ? ? C11 ? bmse000793 1 21 1 1 1 C12 C 13 104.565 ? ? 4 ? ? ? C12 ? bmse000793 1 22 1 1 1 C12 C 13 99.223 ? ? 4 ? ? ? C12 ? bmse000793 1 23 1 1 1 C12 C 13 94.742 ? ? 4 ? ? ? C12 ? bmse000793 1 24 1 1 1 C13 C 13 79.296 ? ? 4 ? ? ? C13 ? bmse000793 1 25 1 1 1 C13 C 13 79.124 ? ? 4 ? ? ? C13 ? bmse000793 1 26 1 1 1 C13 C 13 78.316 ? ? 4 ? ? ? C13 ? bmse000793 1 27 1 1 1 C13 C 13 78.294 ? ? 4 ? ? ? C13 ? bmse000793 1 28 1 1 1 C13 C 13 76.711 ? ? 4 ? ? ? C13 ? bmse000793 1 29 1 1 1 C13 C 13 76.616 ? ? 4 ? ? ? C13 ? bmse000793 1 30 1 1 1 C13 C 13 75.487 ? ? 4 ? ? ? C13 ? bmse000793 1 31 1 1 1 C13 C 13 74.092 ? ? 4 ? ? ? C13 ? bmse000793 1 32 1 1 1 C13 C 13 73.660 ? ? 4 ? ? ? C13 ? bmse000793 1 33 1 1 1 C13 C 13 71.911 ? ? 4 ? ? ? C13 ? bmse000793 1 34 1 1 1 C14 C 13 79.296 ? ? 4 ? ? ? C14 ? bmse000793 1 35 1 1 1 C14 C 13 79.124 ? ? 4 ? ? ? C14 ? bmse000793 1 36 1 1 1 C14 C 13 78.316 ? ? 4 ? ? ? C14 ? bmse000793 1 37 1 1 1 C14 C 13 78.294 ? ? 4 ? ? ? C14 ? bmse000793 1 38 1 1 1 C14 C 13 76.711 ? ? 4 ? ? ? C14 ? bmse000793 1 39 1 1 1 C14 C 13 76.616 ? ? 4 ? ? ? C14 ? bmse000793 1 40 1 1 1 C14 C 13 75.487 ? ? 4 ? ? ? C14 ? bmse000793 1 41 1 1 1 C14 C 13 74.092 ? ? 4 ? ? ? C14 ? bmse000793 1 42 1 1 1 C14 C 13 73.660 ? ? 4 ? ? ? C14 ? bmse000793 1 43 1 1 1 C14 C 13 71.911 ? ? 4 ? ? ? C14 ? bmse000793 1 44 1 1 1 C15 C 13 79.296 ? ? 4 ? ? ? C15 ? bmse000793 1 45 1 1 1 C15 C 13 79.124 ? ? 4 ? ? ? C15 ? bmse000793 1 46 1 1 1 C15 C 13 78.316 ? ? 4 ? ? ? C15 ? bmse000793 1 47 1 1 1 C15 C 13 78.294 ? ? 4 ? ? ? C15 ? bmse000793 1 48 1 1 1 C15 C 13 76.711 ? ? 4 ? ? ? C15 ? bmse000793 1 49 1 1 1 C15 C 13 76.616 ? ? 4 ? ? ? C15 ? bmse000793 1 50 1 1 1 C15 C 13 75.487 ? ? 4 ? ? ? C15 ? bmse000793 1 51 1 1 1 C15 C 13 74.092 ? ? 4 ? ? ? C15 ? bmse000793 1 52 1 1 1 C15 C 13 73.660 ? ? 4 ? ? ? C15 ? bmse000793 1 53 1 1 1 C15 C 13 71.911 ? ? 4 ? ? ? C15 ? bmse000793 1 54 1 1 1 C16 C 13 79.296 ? ? 4 ? ? ? C16 ? bmse000793 1 55 1 1 1 C16 C 13 79.124 ? ? 4 ? ? ? C16 ? bmse000793 1 56 1 1 1 C16 C 13 78.316 ? ? 4 ? ? ? C16 ? bmse000793 1 57 1 1 1 C16 C 13 78.294 ? ? 4 ? ? ? C16 ? bmse000793 1 58 1 1 1 C16 C 13 76.711 ? ? 4 ? ? ? C16 ? bmse000793 1 59 1 1 1 C16 C 13 76.616 ? ? 4 ? ? ? C16 ? bmse000793 1 60 1 1 1 C16 C 13 75.487 ? ? 4 ? ? ? C16 ? bmse000793 1 61 1 1 1 C16 C 13 74.092 ? ? 4 ? ? ? C16 ? bmse000793 1 62 1 1 1 C16 C 13 73.660 ? ? 4 ? ? ? C16 ? bmse000793 1 63 1 1 1 C16 C 13 71.911 ? ? 4 ? ? ? C16 ? bmse000793 1 64 1 1 1 C17 C 13 67.938 ? ? 4 ? ? ? C17 ? bmse000793 1 65 1 1 1 C17 C 13 65.720 ? ? 4 ? ? ? C17 ? bmse000793 1 66 1 1 1 C17 C 13 61.551 ? ? 4 ? ? ? C17 ? bmse000793 1 67 1 1 1 C18 C 13 104.565 ? ? 4 ? ? ? C18 ? bmse000793 1 68 1 1 1 C18 C 13 99.223 ? ? 4 ? ? ? C18 ? bmse000793 1 69 1 1 1 C18 C 13 94.742 ? ? 4 ? ? ? C18 ? bmse000793 1 70 1 1 1 C19 C 13 67.938 ? ? 4 ? ? ? C19 ? bmse000793 1 71 1 1 1 C19 C 13 65.720 ? ? 4 ? ? ? C19 ? bmse000793 1 72 1 1 1 C19 C 13 61.551 ? ? 4 ? ? ? C19 ? bmse000793 1 73 1 1 1 H20 H 1 3.779 ? ? 4 ? ? ? H20 ? bmse000793 1 74 1 1 1 H20 H 1 3.622 ? ? 4 ? ? ? H20 ? bmse000793 1 75 1 1 1 H20 H 1 3.542 ? ? 4 ? ? ? H20 ? bmse000793 1 76 1 1 1 H20 H 1 3.337 ? ? 4 ? ? ? H20 ? bmse000793 1 77 1 1 1 H21 H 1 3.779 ? ? 4 ? ? ? H21 ? bmse000793 1 78 1 1 1 H21 H 1 3.622 ? ? 4 ? ? ? H21 ? bmse000793 1 79 1 1 1 H21 H 1 3.542 ? ? 4 ? ? ? H21 ? bmse000793 1 80 1 1 1 H21 H 1 3.337 ? ? 4 ? ? ? H21 ? bmse000793 1 81 1 1 1 H22 H 1 5.183 ? ? 4 ? ? ? H22 ? bmse000793 1 82 1 1 1 H22 H 1 4.582 ? ? 4 ? ? ? H22 ? bmse000793 1 83 1 1 1 H22 H 1 4.452 ? ? 4 ? ? ? H22 ? bmse000793 1 84 1 1 1 H23 H 1 3.779 ? ? 4 ? ? ? H23 ? bmse000793 1 85 1 1 1 H23 H 1 3.622 ? ? 4 ? ? ? H23 ? bmse000793 1 86 1 1 1 H23 H 1 3.542 ? ? 4 ? ? ? H23 ? bmse000793 1 87 1 1 1 H23 H 1 3.337 ? ? 4 ? ? ? H23 ? bmse000793 1 88 1 1 1 H24 H 1 3.779 ? ? 4 ? ? ? H24 ? bmse000793 1 89 1 1 1 H24 H 1 3.622 ? ? 4 ? ? ? H24 ? bmse000793 1 90 1 1 1 H24 H 1 3.542 ? ? 4 ? ? ? H24 ? bmse000793 1 91 1 1 1 H24 H 1 3.337 ? ? 4 ? ? ? H24 ? bmse000793 1 92 1 1 1 H25 H 1 3.779 ? ? 4 ? ? ? H25 ? bmse000793 1 93 1 1 1 H25 H 1 3.622 ? ? 4 ? ? ? H25 ? bmse000793 1 94 1 1 1 H25 H 1 3.542 ? ? 4 ? ? ? H25 ? bmse000793 1 95 1 1 1 H25 H 1 3.337 ? ? 4 ? ? ? H25 ? bmse000793 1 96 1 1 1 H26 H 1 3.779 ? ? 4 ? ? ? H26 ? bmse000793 1 97 1 1 1 H26 H 1 3.622 ? ? 4 ? ? ? H26 ? bmse000793 1 98 1 1 1 H26 H 1 3.542 ? ? 4 ? ? ? H26 ? bmse000793 1 99 1 1 1 H26 H 1 3.337 ? ? 4 ? ? ? H26 ? bmse000793 1 100 1 1 1 H27 H 1 4.051 ? ? 4 ? ? ? H27 ? bmse000793 1 101 1 1 1 H27 H 1 3.966 ? ? 4 ? ? ? H27 ? bmse000793 1 102 1 1 1 H27 H 1 3.779 ? ? 4 ? ? ? H27 ? bmse000793 1 103 1 1 1 H27 H 1 3.542 ? ? 4 ? ? ? H27 ? bmse000793 1 104 1 1 1 H27 H 1 3.337 ? ? 4 ? ? ? H27 ? bmse000793 1 105 1 1 1 H28 H 1 4.051 ? ? 4 ? ? ? H28 ? bmse000793 1 106 1 1 1 H28 H 1 3.966 ? ? 4 ? ? ? H28 ? bmse000793 1 107 1 1 1 H28 H 1 3.779 ? ? 4 ? ? ? H28 ? bmse000793 1 108 1 1 1 H28 H 1 3.542 ? ? 4 ? ? ? H28 ? bmse000793 1 109 1 1 1 H28 H 1 3.337 ? ? 4 ? ? ? H28 ? bmse000793 1 110 1 1 1 H29 H 1 5.183 ? ? 4 ? ? ? H29 ? bmse000793 1 111 1 1 1 H29 H 1 4.582 ? ? 4 ? ? ? H29 ? bmse000793 1 112 1 1 1 H29 H 1 4.452 ? ? 4 ? ? ? H29 ? bmse000793 1 113 1 1 1 H30 H 1 4.051 ? ? 4 ? ? ? H30 ? bmse000793 1 114 1 1 1 H30 H 1 3.966 ? ? 4 ? ? ? H30 ? bmse000793 1 115 1 1 1 H30 H 1 3.779 ? ? 4 ? ? ? H30 ? bmse000793 1 116 1 1 1 H30 H 1 3.542 ? ? 4 ? ? ? H30 ? bmse000793 1 117 1 1 1 H30 H 1 3.337 ? ? 4 ? ? ? H30 ? bmse000793 1 118 1 1 1 H31 H 1 4.051 ? ? 4 ? ? ? H31 ? bmse000793 1 119 1 1 1 H31 H 1 3.966 ? ? 4 ? ? ? H31 ? bmse000793 1 120 1 1 1 H31 H 1 3.779 ? ? 4 ? ? ? H31 ? bmse000793 1 121 1 1 1 H31 H 1 3.542 ? ? 4 ? ? ? H31 ? bmse000793 1 122 1 1 1 H31 H 1 3.337 ? ? 4 ? ? ? H31 ? bmse000793 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse000793 1 1 11 bmse000793 1 1 24 bmse000793 1 1 34 bmse000793 1 1 44 bmse000793 1 1 54 bmse000793 1 2 2 bmse000793 1 2 12 bmse000793 1 2 25 bmse000793 1 2 35 bmse000793 1 2 45 bmse000793 1 2 55 bmse000793 1 3 3 bmse000793 1 3 13 bmse000793 1 3 26 bmse000793 1 3 36 bmse000793 1 3 46 bmse000793 1 3 56 bmse000793 1 4 4 bmse000793 1 4 14 bmse000793 1 4 27 bmse000793 1 4 37 bmse000793 1 4 47 bmse000793 1 4 57 bmse000793 1 5 5 bmse000793 1 5 15 bmse000793 1 5 28 bmse000793 1 5 38 bmse000793 1 5 48 bmse000793 1 5 58 bmse000793 1 6 6 bmse000793 1 6 16 bmse000793 1 6 29 bmse000793 1 6 39 bmse000793 1 6 49 bmse000793 1 6 59 bmse000793 1 7 7 bmse000793 1 7 17 bmse000793 1 7 30 bmse000793 1 7 40 bmse000793 1 7 50 bmse000793 1 7 60 bmse000793 1 8 8 bmse000793 1 8 18 bmse000793 1 8 31 bmse000793 1 8 41 bmse000793 1 8 51 bmse000793 1 8 61 bmse000793 1 9 9 bmse000793 1 9 19 bmse000793 1 9 32 bmse000793 1 9 42 bmse000793 1 9 52 bmse000793 1 9 62 bmse000793 1 10 10 bmse000793 1 10 20 bmse000793 1 10 33 bmse000793 1 10 43 bmse000793 1 10 53 bmse000793 1 10 63 bmse000793 1 11 21 bmse000793 1 11 67 bmse000793 1 12 22 bmse000793 1 12 68 bmse000793 1 13 23 bmse000793 1 13 69 bmse000793 1 14 64 bmse000793 1 14 70 bmse000793 1 15 65 bmse000793 1 15 71 bmse000793 1 16 66 bmse000793 1 16 72 bmse000793 1 17 73 bmse000793 1 17 77 bmse000793 1 17 84 bmse000793 1 17 88 bmse000793 1 17 92 bmse000793 1 17 96 bmse000793 1 17 102 bmse000793 1 17 107 bmse000793 1 17 115 bmse000793 1 17 120 bmse000793 1 18 74 bmse000793 1 18 78 bmse000793 1 18 85 bmse000793 1 18 89 bmse000793 1 18 93 bmse000793 1 18 97 bmse000793 1 19 75 bmse000793 1 19 79 bmse000793 1 19 86 bmse000793 1 19 90 bmse000793 1 19 94 bmse000793 1 19 98 bmse000793 1 19 103 bmse000793 1 19 108 bmse000793 1 19 116 bmse000793 1 19 121 bmse000793 1 20 76 bmse000793 1 20 80 bmse000793 1 20 87 bmse000793 1 20 91 bmse000793 1 20 95 bmse000793 1 20 99 bmse000793 1 20 104 bmse000793 1 20 109 bmse000793 1 20 117 bmse000793 1 20 122 bmse000793 1 21 81 bmse000793 1 21 110 bmse000793 1 22 82 bmse000793 1 22 111 bmse000793 1 23 83 bmse000793 1 23 112 bmse000793 1 24 100 bmse000793 1 24 105 bmse000793 1 24 113 bmse000793 1 24 118 bmse000793 1 25 101 bmse000793 1 25 106 bmse000793 1 25 114 bmse000793 1 25 119 bmse000793 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000793 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000793 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000793 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000793 1 2 ? ? bmse000793 1 3 ? ? bmse000793 1 4 ? ? bmse000793 1 5 ? ? bmse000793 1 6 ? ? bmse000793 1 7 ? ? bmse000793 1 8 ? ? bmse000793 1 9 ? ? bmse000793 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 0.3 ? integration bmse000793 1 2 0.6 ? integration bmse000793 1 3 1 0.5 integration bmse000793 1 4 0.6 ? integration bmse000793 1 5 1 0.5 integration bmse000793 1 6 2.2 ? integration bmse000793 1 7 1.1 ? integration bmse000793 1 8 1 0.5 integration bmse000793 1 9 4.4 ? integration bmse000793 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.183 ? ? ? d bmse000793 1 2 1 4.582 ? ? ? d bmse000793 1 3 1 4.452 ? ? ? d bmse000793 1 4 1 4.051 ? ? ? dd bmse000793 1 5 1 3.966 ? ? ? dd bmse000793 1 6 1 3.779 ? ? ? m bmse000793 1 7 1 3.622 ? ? ? m bmse000793 1 8 1 3.542 ? ? ? m bmse000793 1 9 1 3.337 ? ? ? m bmse000793 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 5.183 ? ? ? 1 1 1 1 H22 ? bmse000793 1 1 1 ? ? 5.183 ? ? ? 1 1 1 1 H29 ? bmse000793 1 2 1 ? ? 4.582 ? ? ? 1 1 1 1 H22 ? bmse000793 1 2 1 ? ? 4.582 ? ? ? 1 1 1 1 H29 ? bmse000793 1 3 1 ? ? 4.452 ? ? ? 1 1 1 1 H22 ? bmse000793 1 3 1 ? ? 4.452 ? ? ? 1 1 1 1 H29 ? bmse000793 1 4 1 ? ? 4.051 ? ? ? 1 1 1 1 H27 ? bmse000793 1 4 1 ? ? 4.051 ? ? ? 1 1 1 1 H28 ? bmse000793 1 4 1 ? ? 4.051 ? ? ? 1 1 1 1 H30 ? bmse000793 1 4 1 ? ? 4.051 ? ? ? 1 1 1 1 H31 ? bmse000793 1 5 1 ? ? 3.966 ? ? ? 1 1 1 1 H27 ? bmse000793 1 5 1 ? ? 3.966 ? ? ? 1 1 1 1 H28 ? bmse000793 1 5 1 ? ? 3.966 ? ? ? 1 1 1 1 H30 ? bmse000793 1 5 1 ? ? 3.966 ? ? ? 1 1 1 1 H31 ? bmse000793 1 6 1 ? ? 3.779 ? ? ? 1 1 1 1 H20 ? bmse000793 1 6 1 ? ? 3.779 ? ? ? 1 1 1 1 H21 ? bmse000793 1 6 1 ? ? 3.779 ? ? ? 1 1 1 1 H23 ? bmse000793 1 6 1 ? ? 3.779 ? ? ? 1 1 1 1 H24 ? bmse000793 1 6 1 ? ? 3.779 ? ? ? 1 1 1 1 H25 ? bmse000793 1 6 1 ? ? 3.779 ? ? ? 1 1 1 1 H26 ? bmse000793 1 6 1 ? ? 3.779 ? ? ? 1 1 1 1 H27 ? bmse000793 1 6 1 ? ? 3.779 ? ? ? 1 1 1 1 H28 ? bmse000793 1 6 1 ? ? 3.779 ? ? ? 1 1 1 1 H30 ? bmse000793 1 6 1 ? ? 3.779 ? ? ? 1 1 1 1 H31 ? bmse000793 1 7 1 ? ? 3.622 ? ? ? 1 1 1 1 H20 ? bmse000793 1 7 1 ? ? 3.622 ? ? ? 1 1 1 1 H21 ? bmse000793 1 7 1 ? ? 3.622 ? ? ? 1 1 1 1 H23 ? bmse000793 1 7 1 ? ? 3.622 ? ? ? 1 1 1 1 H24 ? bmse000793 1 7 1 ? ? 3.622 ? ? ? 1 1 1 1 H25 ? bmse000793 1 7 1 ? ? 3.622 ? ? ? 1 1 1 1 H26 ? bmse000793 1 8 1 ? ? 3.542 ? ? ? 1 1 1 1 H20 ? bmse000793 1 8 1 ? ? 3.542 ? ? ? 1 1 1 1 H21 ? bmse000793 1 8 1 ? ? 3.542 ? ? ? 1 1 1 1 H23 ? bmse000793 1 8 1 ? ? 3.542 ? ? ? 1 1 1 1 H24 ? bmse000793 1 8 1 ? ? 3.542 ? ? ? 1 1 1 1 H25 ? bmse000793 1 8 1 ? ? 3.542 ? ? ? 1 1 1 1 H26 ? bmse000793 1 8 1 ? ? 3.542 ? ? ? 1 1 1 1 H27 ? bmse000793 1 8 1 ? ? 3.542 ? ? ? 1 1 1 1 H28 ? bmse000793 1 8 1 ? ? 3.542 ? ? ? 1 1 1 1 H30 ? bmse000793 1 8 1 ? ? 3.542 ? ? ? 1 1 1 1 H31 ? bmse000793 1 9 1 ? ? 3.337 ? ? ? 1 1 1 1 H20 ? bmse000793 1 9 1 ? ? 3.337 ? ? ? 1 1 1 1 H21 ? bmse000793 1 9 1 ? ? 3.337 ? ? ? 1 1 1 1 H23 ? bmse000793 1 9 1 ? ? 3.337 ? ? ? 1 1 1 1 H24 ? bmse000793 1 9 1 ? ? 3.337 ? ? ? 1 1 1 1 H25 ? bmse000793 1 9 1 ? ? 3.337 ? ? ? 1 1 1 1 H26 ? bmse000793 1 9 1 ? ? 3.337 ? ? ? 1 1 1 1 H27 ? bmse000793 1 9 1 ? ? 3.337 ? ? ? 1 1 1 1 H28 ? bmse000793 1 9 1 ? ? 3.337 ? ? ? 1 1 1 1 H30 ? bmse000793 1 9 1 ? ? 3.337 ? ? ? 1 1 1 1 H31 ? bmse000793 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000793 1 2 ? ? bmse000793 1 3 ? ? bmse000793 1 4 ? ? bmse000793 1 5 ? ? bmse000793 1 6 ? ? bmse000793 1 7 ? ? bmse000793 1 8 ? ? bmse000793 1 9 ? ? bmse000793 1 10 ? ? bmse000793 1 11 ? ? bmse000793 1 12 ? ? bmse000793 1 13 ? ? bmse000793 1 14 ? ? bmse000793 1 15 ? ? bmse000793 1 16 ? ? bmse000793 1 17 ? ? bmse000793 1 18 ? ? bmse000793 1 19 ? ? bmse000793 1 20 ? ? bmse000793 1 21 ? ? bmse000793 1 22 ? ? bmse000793 1 23 ? ? bmse000793 1 24 ? ? bmse000793 1 25 ? ? bmse000793 1 26 ? ? bmse000793 1 27 ? ? bmse000793 1 28 ? ? bmse000793 1 29 ? ? bmse000793 1 30 ? ? bmse000793 1 31 ? ? bmse000793 1 32 ? ? bmse000793 1 33 ? ? bmse000793 1 34 ? ? bmse000793 1 35 ? ? bmse000793 1 36 ? ? bmse000793 1 37 ? ? bmse000793 1 38 ? ? bmse000793 1 39 ? ? bmse000793 1 40 ? ? bmse000793 1 41 ? ? bmse000793 1 42 ? ? bmse000793 1 43 ? ? bmse000793 1 44 ? ? bmse000793 1 45 ? ? bmse000793 1 46 ? ? bmse000793 1 47 ? ? bmse000793 1 48 ? ? bmse000793 1 49 ? ? bmse000793 1 50 ? ? bmse000793 1 51 ? ? bmse000793 1 52 ? ? bmse000793 1 53 ? ? bmse000793 1 54 ? ? bmse000793 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 6.35 ? Height bmse000793 1 2 6.27 ? Height bmse000793 1 3 10.56 ? Height bmse000793 1 4 10.99 ? Height bmse000793 1 5 13.05 ? Height bmse000793 1 6 13.47 ? Height bmse000793 1 7 4.79 ? Height bmse000793 1 8 5.27 ? Height bmse000793 1 9 5.30 ? Height bmse000793 1 10 5.48 ? Height bmse000793 1 11 8.01 ? Height bmse000793 1 12 8.73 ? Height bmse000793 1 13 8.89 ? Height bmse000793 1 14 8.80 ? Height bmse000793 1 15 3.03 ? Height bmse000793 1 16 2.46 ? Height bmse000793 1 17 2.84 ? Height bmse000793 1 18 2.63 ? Height bmse000793 1 19 3.16 ? Height bmse000793 1 20 3.47 ? Height bmse000793 1 21 5.18 ? Height bmse000793 1 22 4.90 ? Height bmse000793 1 23 5.99 ? Height bmse000793 1 24 9.87 ? Height bmse000793 1 25 13.04 ? Height bmse000793 1 26 3.18 ? Height bmse000793 1 27 3.26 ? Height bmse000793 1 28 3.64 ? Height bmse000793 1 29 6.62 ? Height bmse000793 1 30 6.35 ? Height bmse000793 1 31 4.69 ? Height bmse000793 1 32 4.09 ? Height bmse000793 1 33 6.53 ? Height bmse000793 1 34 2.73 ? Height bmse000793 1 35 13.38 ? Height bmse000793 1 36 6.19 ? Height bmse000793 1 37 7.00 ? Height bmse000793 1 38 13.73 ? Height bmse000793 1 39 7.58 ? Height bmse000793 1 40 6.15 ? Height bmse000793 1 41 8.33 ? Height bmse000793 1 42 5.04 ? Height bmse000793 1 43 9.34 ? Height bmse000793 1 44 13.75 ? Height bmse000793 1 45 8.22 ? Height bmse000793 1 46 4.85 ? Height bmse000793 1 47 8.08 ? Height bmse000793 1 48 8.40 ? Height bmse000793 1 49 6.07 ? Height bmse000793 1 50 5.40 ? Height bmse000793 1 51 9.85 ? Height bmse000793 1 52 12.59 ? Height bmse000793 1 53 6.24 ? Height bmse000793 1 54 5.98 ? Height bmse000793 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.1859 ? bmse000793 1 2 1 5.1786 ? bmse000793 1 3 1 4.5896 ? bmse000793 1 4 1 4.5738 ? bmse000793 1 5 1 4.4608 ? bmse000793 1 6 1 4.4451 ? bmse000793 1 7 1 4.0678 ? bmse000793 1 8 1 4.0572 ? bmse000793 1 9 1 4.0444 ? bmse000793 1 10 1 4.0337 ? bmse000793 1 11 1 3.9833 ? bmse000793 1 12 1 3.9723 ? bmse000793 1 13 1 3.9601 ? bmse000793 1 14 1 3.9491 ? bmse000793 1 15 1 3.8189 ? bmse000793 1 16 1 3.8122 ? bmse000793 1 17 1 3.8079 ? bmse000793 1 18 1 3.8030 ? bmse000793 1 19 1 3.7979 ? bmse000793 1 20 1 3.7871 ? bmse000793 1 21 1 3.7788 ? bmse000793 1 22 1 3.7683 ? bmse000793 1 23 1 3.7587 ? bmse000793 1 24 1 3.7472 ? bmse000793 1 25 1 3.7431 ? bmse000793 1 26 1 3.7298 ? bmse000793 1 27 1 3.6463 ? bmse000793 1 28 1 3.6350 ? bmse000793 1 29 1 3.6274 ? bmse000793 1 30 1 3.6165 ? bmse000793 1 31 1 3.6070 ? bmse000793 1 32 1 3.5964 ? bmse000793 1 33 1 3.5606 ? bmse000793 1 34 1 3.5543 ? bmse000793 1 35 1 3.5421 ? bmse000793 1 36 1 3.5236 ? bmse000793 1 37 1 3.4401 ? bmse000793 1 38 1 3.4216 ? bmse000793 1 39 1 3.4031 ? bmse000793 1 40 1 3.3959 ? bmse000793 1 41 1 3.3739 ? bmse000793 1 42 1 3.3513 ? bmse000793 1 43 1 3.3239 ? bmse000793 1 44 1 3.3018 ? bmse000793 1 45 1 3.2794 ? bmse000793 1 46 1 3.2741 ? bmse000793 1 47 1 3.2660 ? bmse000793 1 48 1 3.2618 ? bmse000793 1 49 1 3.2583 ? bmse000793 1 50 1 3.2551 ? bmse000793 1 51 1 3.2500 ? bmse000793 1 52 1 3.2466 ? bmse000793 1 53 1 3.2315 ? bmse000793 1 54 1 3.2273 ? bmse000793 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000793 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000793 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000793 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000793 2 2 ? ? bmse000793 2 3 ? ? bmse000793 2 4 ? ? bmse000793 2 5 ? ? bmse000793 2 6 ? ? bmse000793 2 7 ? ? bmse000793 2 8 ? ? bmse000793 2 9 ? ? bmse000793 2 10 ? ? bmse000793 2 11 ? ? bmse000793 2 12 ? ? bmse000793 2 13 ? ? bmse000793 2 14 ? ? bmse000793 2 15 ? ? bmse000793 2 16 ? ? bmse000793 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 104.565 ? ? ? ? bmse000793 2 2 1 99.223 ? ? ? ? bmse000793 2 3 1 94.742 ? ? ? ? bmse000793 2 4 1 79.296 ? ? ? ? bmse000793 2 5 1 79.124 ? ? ? ? bmse000793 2 6 1 78.316 ? ? ? ? bmse000793 2 7 1 78.294 ? ? ? ? bmse000793 2 8 1 76.711 ? ? ? ? bmse000793 2 9 1 76.616 ? ? ? ? bmse000793 2 10 1 75.487 ? ? ? ? bmse000793 2 11 1 74.092 ? ? ? ? bmse000793 2 12 1 73.660 ? ? ? ? bmse000793 2 13 1 71.911 ? ? ? ? bmse000793 2 14 1 67.938 ? ? ? ? bmse000793 2 15 1 65.720 ? ? ? ? bmse000793 2 16 1 61.551 ? ? ? ? bmse000793 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 104.565 ? ? ? 1 1 1 1 C12 ? bmse000793 2 1 1 ? ? 104.565 ? ? ? 1 1 1 1 C18 ? bmse000793 2 2 1 ? ? 99.223 ? ? ? 1 1 1 1 C12 ? bmse000793 2 2 1 ? ? 99.223 ? ? ? 1 1 1 1 C18 ? bmse000793 2 3 1 ? ? 94.742 ? ? ? 1 1 1 1 C12 ? bmse000793 2 3 1 ? ? 94.742 ? ? ? 1 1 1 1 C18 ? bmse000793 2 4 1 ? ? 79.296 ? ? ? 1 1 1 1 C10 ? bmse000793 2 4 1 ? ? 79.296 ? ? ? 1 1 1 1 C11 ? bmse000793 2 4 1 ? ? 79.296 ? ? ? 1 1 1 1 C13 ? bmse000793 2 4 1 ? ? 79.296 ? ? ? 1 1 1 1 C14 ? bmse000793 2 4 1 ? ? 79.296 ? ? ? 1 1 1 1 C15 ? bmse000793 2 4 1 ? ? 79.296 ? ? ? 1 1 1 1 C16 ? bmse000793 2 5 1 ? ? 79.124 ? ? ? 1 1 1 1 C10 ? bmse000793 2 5 1 ? ? 79.124 ? ? ? 1 1 1 1 C11 ? bmse000793 2 5 1 ? ? 79.124 ? ? ? 1 1 1 1 C13 ? bmse000793 2 5 1 ? ? 79.124 ? ? ? 1 1 1 1 C14 ? bmse000793 2 5 1 ? ? 79.124 ? ? ? 1 1 1 1 C15 ? bmse000793 2 5 1 ? ? 79.124 ? ? ? 1 1 1 1 C16 ? bmse000793 2 6 1 ? ? 78.316 ? ? ? 1 1 1 1 C10 ? bmse000793 2 6 1 ? ? 78.316 ? ? ? 1 1 1 1 C11 ? bmse000793 2 6 1 ? ? 78.316 ? ? ? 1 1 1 1 C13 ? bmse000793 2 6 1 ? ? 78.316 ? ? ? 1 1 1 1 C14 ? bmse000793 2 6 1 ? ? 78.316 ? ? ? 1 1 1 1 C15 ? bmse000793 2 6 1 ? ? 78.316 ? ? ? 1 1 1 1 C16 ? bmse000793 2 7 1 ? ? 78.294 ? ? ? 1 1 1 1 C10 ? bmse000793 2 7 1 ? ? 78.294 ? ? ? 1 1 1 1 C11 ? bmse000793 2 7 1 ? ? 78.294 ? ? ? 1 1 1 1 C13 ? bmse000793 2 7 1 ? ? 78.294 ? ? ? 1 1 1 1 C14 ? bmse000793 2 7 1 ? ? 78.294 ? ? ? 1 1 1 1 C15 ? bmse000793 2 7 1 ? ? 78.294 ? ? ? 1 1 1 1 C16 ? bmse000793 2 8 1 ? ? 76.711 ? ? ? 1 1 1 1 C10 ? bmse000793 2 8 1 ? ? 76.711 ? ? ? 1 1 1 1 C11 ? bmse000793 2 8 1 ? ? 76.711 ? ? ? 1 1 1 1 C13 ? bmse000793 2 8 1 ? ? 76.711 ? ? ? 1 1 1 1 C14 ? bmse000793 2 8 1 ? ? 76.711 ? ? ? 1 1 1 1 C15 ? bmse000793 2 8 1 ? ? 76.711 ? ? ? 1 1 1 1 C16 ? bmse000793 2 9 1 ? ? 76.616 ? ? ? 1 1 1 1 C10 ? bmse000793 2 9 1 ? ? 76.616 ? ? ? 1 1 1 1 C11 ? bmse000793 2 9 1 ? ? 76.616 ? ? ? 1 1 1 1 C13 ? bmse000793 2 9 1 ? ? 76.616 ? ? ? 1 1 1 1 C14 ? bmse000793 2 9 1 ? ? 76.616 ? ? ? 1 1 1 1 C15 ? bmse000793 2 9 1 ? ? 76.616 ? ? ? 1 1 1 1 C16 ? bmse000793 2 10 1 ? ? 75.487 ? ? ? 1 1 1 1 C10 ? bmse000793 2 10 1 ? ? 75.487 ? ? ? 1 1 1 1 C11 ? bmse000793 2 10 1 ? ? 75.487 ? ? ? 1 1 1 1 C13 ? bmse000793 2 10 1 ? ? 75.487 ? ? ? 1 1 1 1 C14 ? bmse000793 2 10 1 ? ? 75.487 ? ? ? 1 1 1 1 C15 ? bmse000793 2 10 1 ? ? 75.487 ? ? ? 1 1 1 1 C16 ? bmse000793 2 11 1 ? ? 74.092 ? ? ? 1 1 1 1 C10 ? bmse000793 2 11 1 ? ? 74.092 ? ? ? 1 1 1 1 C11 ? bmse000793 2 11 1 ? ? 74.092 ? ? ? 1 1 1 1 C13 ? bmse000793 2 11 1 ? ? 74.092 ? ? ? 1 1 1 1 C14 ? bmse000793 2 11 1 ? ? 74.092 ? ? ? 1 1 1 1 C15 ? bmse000793 2 11 1 ? ? 74.092 ? ? ? 1 1 1 1 C16 ? bmse000793 2 12 1 ? ? 73.660 ? ? ? 1 1 1 1 C10 ? bmse000793 2 12 1 ? ? 73.660 ? ? ? 1 1 1 1 C11 ? bmse000793 2 12 1 ? ? 73.660 ? ? ? 1 1 1 1 C13 ? bmse000793 2 12 1 ? ? 73.660 ? ? ? 1 1 1 1 C14 ? bmse000793 2 12 1 ? ? 73.660 ? ? ? 1 1 1 1 C15 ? bmse000793 2 12 1 ? ? 73.660 ? ? ? 1 1 1 1 C16 ? bmse000793 2 13 1 ? ? 71.911 ? ? ? 1 1 1 1 C10 ? bmse000793 2 13 1 ? ? 71.911 ? ? ? 1 1 1 1 C11 ? bmse000793 2 13 1 ? ? 71.911 ? ? ? 1 1 1 1 C13 ? bmse000793 2 13 1 ? ? 71.911 ? ? ? 1 1 1 1 C14 ? bmse000793 2 13 1 ? ? 71.911 ? ? ? 1 1 1 1 C15 ? bmse000793 2 13 1 ? ? 71.911 ? ? ? 1 1 1 1 C16 ? bmse000793 2 14 1 ? ? 67.938 ? ? ? 1 1 1 1 C17 ? bmse000793 2 14 1 ? ? 67.938 ? ? ? 1 1 1 1 C19 ? bmse000793 2 15 1 ? ? 65.720 ? ? ? 1 1 1 1 C17 ? bmse000793 2 15 1 ? ? 65.720 ? ? ? 1 1 1 1 C19 ? bmse000793 2 16 1 ? ? 61.551 ? ? ? 1 1 1 1 C17 ? bmse000793 2 16 1 ? ? 61.551 ? ? ? 1 1 1 1 C19 ? bmse000793 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000793 2 2 ? ? bmse000793 2 3 ? ? bmse000793 2 4 ? ? bmse000793 2 5 ? ? bmse000793 2 6 ? ? bmse000793 2 7 ? ? bmse000793 2 8 ? ? bmse000793 2 9 ? ? bmse000793 2 10 ? ? bmse000793 2 11 ? ? bmse000793 2 12 ? ? bmse000793 2 13 ? ? bmse000793 2 14 ? ? bmse000793 2 15 ? ? bmse000793 2 16 ? ? bmse000793 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 10.91 ? Height bmse000793 2 2 8.98 ? Height bmse000793 2 3 4.32 ? Height bmse000793 2 4 5.59 ? Height bmse000793 2 5 9.88 ? Height bmse000793 2 6 9.85 ? Height bmse000793 2 7 6.78 ? Height bmse000793 2 8 9.35 ? Height bmse000793 2 9 10.39 ? Height bmse000793 2 10 15.00 ? Height bmse000793 2 11 5.40 ? Height bmse000793 2 12 5.76 ? Height bmse000793 2 13 11.85 ? Height bmse000793 2 14 11.11 ? Height bmse000793 2 15 7.26 ? Height bmse000793 2 16 3.68 ? Height bmse000793 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 104.5645 ? bmse000793 2 2 1 99.2225 ? bmse000793 2 3 1 94.7423 ? bmse000793 2 4 1 79.2959 ? bmse000793 2 5 1 79.1235 ? bmse000793 2 6 1 78.3155 ? bmse000793 2 7 1 78.2935 ? bmse000793 2 8 1 76.7107 ? bmse000793 2 9 1 76.6160 ? bmse000793 2 10 1 75.4874 ? bmse000793 2 11 1 74.0919 ? bmse000793 2 12 1 73.6603 ? bmse000793 2 13 1 71.9112 ? bmse000793 2 14 1 67.9383 ? bmse000793 2 15 1 65.7201 ? bmse000793 2 16 1 61.5506 ? bmse000793 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000793 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000793 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000793 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000793 3 2 ? ? bmse000793 3 3 ? ? bmse000793 3 4 ? ? bmse000793 3 5 ? ? bmse000793 3 6 ? ? bmse000793 3 7 ? ? bmse000793 3 8 ? ? bmse000793 3 9 ? ? bmse000793 3 10 ? ? bmse000793 3 11 ? ? bmse000793 3 12 ? ? bmse000793 3 13 ? ? bmse000793 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 104.565 ? ? ? ? bmse000793 3 2 1 99.225 ? ? ? ? bmse000793 3 3 1 94.745 ? ? ? ? bmse000793 3 4 1 79.298 ? ? ? ? bmse000793 3 5 1 79.126 ? ? ? ? bmse000793 3 6 1 78.318 ? ? ? ? bmse000793 3 7 1 78.296 ? ? ? ? bmse000793 3 8 1 76.713 ? ? ? ? bmse000793 3 9 1 76.619 ? ? ? ? bmse000793 3 10 1 75.490 ? ? ? ? bmse000793 3 11 1 74.093 ? ? ? ? bmse000793 3 12 1 73.663 ? ? ? ? bmse000793 3 13 1 71.913 ? ? ? ? bmse000793 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 104.565 ? ? ? 1 1 1 1 C12 ? bmse000793 3 1 1 ? ? 104.565 ? ? ? 1 1 1 1 C18 ? bmse000793 3 2 1 ? ? 99.225 ? ? ? 1 1 1 1 C12 ? bmse000793 3 2 1 ? ? 99.225 ? ? ? 1 1 1 1 C18 ? bmse000793 3 3 1 ? ? 94.745 ? ? ? 1 1 1 1 C12 ? bmse000793 3 3 1 ? ? 94.745 ? ? ? 1 1 1 1 C18 ? bmse000793 3 4 1 ? ? 79.298 ? ? ? 1 1 1 1 C10 ? bmse000793 3 4 1 ? ? 79.298 ? ? ? 1 1 1 1 C11 ? bmse000793 3 4 1 ? ? 79.298 ? ? ? 1 1 1 1 C13 ? bmse000793 3 4 1 ? ? 79.298 ? ? ? 1 1 1 1 C14 ? bmse000793 3 4 1 ? ? 79.298 ? ? ? 1 1 1 1 C15 ? bmse000793 3 4 1 ? ? 79.298 ? ? ? 1 1 1 1 C16 ? bmse000793 3 5 1 ? ? 79.126 ? ? ? 1 1 1 1 C10 ? bmse000793 3 5 1 ? ? 79.126 ? ? ? 1 1 1 1 C11 ? bmse000793 3 5 1 ? ? 79.126 ? ? ? 1 1 1 1 C13 ? bmse000793 3 5 1 ? ? 79.126 ? ? ? 1 1 1 1 C14 ? bmse000793 3 5 1 ? ? 79.126 ? ? ? 1 1 1 1 C15 ? bmse000793 3 5 1 ? ? 79.126 ? ? ? 1 1 1 1 C16 ? bmse000793 3 6 1 ? ? 78.318 ? ? ? 1 1 1 1 C10 ? bmse000793 3 6 1 ? ? 78.318 ? ? ? 1 1 1 1 C11 ? bmse000793 3 6 1 ? ? 78.318 ? ? ? 1 1 1 1 C13 ? bmse000793 3 6 1 ? ? 78.318 ? ? ? 1 1 1 1 C14 ? bmse000793 3 6 1 ? ? 78.318 ? ? ? 1 1 1 1 C15 ? bmse000793 3 6 1 ? ? 78.318 ? ? ? 1 1 1 1 C16 ? bmse000793 3 7 1 ? ? 78.296 ? ? ? 1 1 1 1 C10 ? bmse000793 3 7 1 ? ? 78.296 ? ? ? 1 1 1 1 C11 ? bmse000793 3 7 1 ? ? 78.296 ? ? ? 1 1 1 1 C13 ? bmse000793 3 7 1 ? ? 78.296 ? ? ? 1 1 1 1 C14 ? bmse000793 3 7 1 ? ? 78.296 ? ? ? 1 1 1 1 C15 ? bmse000793 3 7 1 ? ? 78.296 ? ? ? 1 1 1 1 C16 ? bmse000793 3 8 1 ? ? 76.713 ? ? ? 1 1 1 1 C10 ? bmse000793 3 8 1 ? ? 76.713 ? ? ? 1 1 1 1 C11 ? bmse000793 3 8 1 ? ? 76.713 ? ? ? 1 1 1 1 C13 ? bmse000793 3 8 1 ? ? 76.713 ? ? ? 1 1 1 1 C14 ? bmse000793 3 8 1 ? ? 76.713 ? ? ? 1 1 1 1 C15 ? bmse000793 3 8 1 ? ? 76.713 ? ? ? 1 1 1 1 C16 ? bmse000793 3 9 1 ? ? 76.619 ? ? ? 1 1 1 1 C10 ? bmse000793 3 9 1 ? ? 76.619 ? ? ? 1 1 1 1 C11 ? bmse000793 3 9 1 ? ? 76.619 ? ? ? 1 1 1 1 C13 ? bmse000793 3 9 1 ? ? 76.619 ? ? ? 1 1 1 1 C14 ? bmse000793 3 9 1 ? ? 76.619 ? ? ? 1 1 1 1 C15 ? bmse000793 3 9 1 ? ? 76.619 ? ? ? 1 1 1 1 C16 ? bmse000793 3 10 1 ? ? 75.490 ? ? ? 1 1 1 1 C10 ? bmse000793 3 10 1 ? ? 75.490 ? ? ? 1 1 1 1 C11 ? bmse000793 3 10 1 ? ? 75.490 ? ? ? 1 1 1 1 C13 ? bmse000793 3 10 1 ? ? 75.490 ? ? ? 1 1 1 1 C14 ? bmse000793 3 10 1 ? ? 75.490 ? ? ? 1 1 1 1 C15 ? bmse000793 3 10 1 ? ? 75.490 ? ? ? 1 1 1 1 C16 ? bmse000793 3 11 1 ? ? 74.093 ? ? ? 1 1 1 1 C10 ? bmse000793 3 11 1 ? ? 74.093 ? ? ? 1 1 1 1 C11 ? bmse000793 3 11 1 ? ? 74.093 ? ? ? 1 1 1 1 C13 ? bmse000793 3 11 1 ? ? 74.093 ? ? ? 1 1 1 1 C14 ? bmse000793 3 11 1 ? ? 74.093 ? ? ? 1 1 1 1 C15 ? bmse000793 3 11 1 ? ? 74.093 ? ? ? 1 1 1 1 C16 ? bmse000793 3 12 1 ? ? 73.663 ? ? ? 1 1 1 1 C10 ? bmse000793 3 12 1 ? ? 73.663 ? ? ? 1 1 1 1 C11 ? bmse000793 3 12 1 ? ? 73.663 ? ? ? 1 1 1 1 C13 ? bmse000793 3 12 1 ? ? 73.663 ? ? ? 1 1 1 1 C14 ? bmse000793 3 12 1 ? ? 73.663 ? ? ? 1 1 1 1 C15 ? bmse000793 3 12 1 ? ? 73.663 ? ? ? 1 1 1 1 C16 ? bmse000793 3 13 1 ? ? 71.913 ? ? ? 1 1 1 1 C10 ? bmse000793 3 13 1 ? ? 71.913 ? ? ? 1 1 1 1 C11 ? bmse000793 3 13 1 ? ? 71.913 ? ? ? 1 1 1 1 C13 ? bmse000793 3 13 1 ? ? 71.913 ? ? ? 1 1 1 1 C14 ? bmse000793 3 13 1 ? ? 71.913 ? ? ? 1 1 1 1 C15 ? bmse000793 3 13 1 ? ? 71.913 ? ? ? 1 1 1 1 C16 ? bmse000793 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000793 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000793 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000793 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000793 4 2 ? ? bmse000793 4 3 ? ? bmse000793 4 4 ? ? bmse000793 4 5 ? ? bmse000793 4 6 ? ? bmse000793 4 7 ? ? bmse000793 4 8 ? ? bmse000793 4 9 ? ? bmse000793 4 10 ? ? bmse000793 4 11 ? ? bmse000793 4 12 ? ? bmse000793 4 13 ? ? bmse000793 4 14 ? ? bmse000793 4 15 ? ? bmse000793 4 16 ? ? bmse000793 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 104.570 ? positive ? ? bmse000793 4 2 1 99.229 ? positive ? ? bmse000793 4 3 1 94.749 ? positive ? ? bmse000793 4 4 1 79.302 ? positive ? ? bmse000793 4 5 1 79.130 ? positive ? ? bmse000793 4 6 1 78.322 ? positive ? ? bmse000793 4 7 1 78.300 ? positive ? ? bmse000793 4 8 1 76.717 ? positive ? ? bmse000793 4 9 1 76.623 ? positive ? ? bmse000793 4 10 1 75.493 ? positive ? ? bmse000793 4 11 1 74.096 ? positive ? ? bmse000793 4 12 1 73.667 ? positive ? ? bmse000793 4 13 1 71.915 ? positive ? ? bmse000793 4 14 1 67.944 ? negative ? ? bmse000793 4 15 1 65.726 ? negative ? ? bmse000793 4 16 1 61.555 ? negative ? ? bmse000793 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 104.570 ? ? ? 1 1 1 1 C12 ? bmse000793 4 1 1 ? ? 104.570 ? ? ? 1 1 1 1 C18 ? bmse000793 4 2 1 ? ? 99.229 ? ? ? 1 1 1 1 C12 ? bmse000793 4 2 1 ? ? 99.229 ? ? ? 1 1 1 1 C18 ? bmse000793 4 3 1 ? ? 94.749 ? ? ? 1 1 1 1 C12 ? bmse000793 4 3 1 ? ? 94.749 ? ? ? 1 1 1 1 C18 ? bmse000793 4 4 1 ? ? 79.302 ? ? ? 1 1 1 1 C10 ? bmse000793 4 4 1 ? ? 79.302 ? ? ? 1 1 1 1 C11 ? bmse000793 4 4 1 ? ? 79.302 ? ? ? 1 1 1 1 C13 ? bmse000793 4 4 1 ? ? 79.302 ? ? ? 1 1 1 1 C14 ? bmse000793 4 4 1 ? ? 79.302 ? ? ? 1 1 1 1 C15 ? bmse000793 4 4 1 ? ? 79.302 ? ? ? 1 1 1 1 C16 ? bmse000793 4 5 1 ? ? 79.130 ? ? ? 1 1 1 1 C10 ? bmse000793 4 5 1 ? ? 79.130 ? ? ? 1 1 1 1 C11 ? bmse000793 4 5 1 ? ? 79.130 ? ? ? 1 1 1 1 C13 ? bmse000793 4 5 1 ? ? 79.130 ? ? ? 1 1 1 1 C14 ? bmse000793 4 5 1 ? ? 79.130 ? ? ? 1 1 1 1 C15 ? bmse000793 4 5 1 ? ? 79.130 ? ? ? 1 1 1 1 C16 ? bmse000793 4 6 1 ? ? 78.322 ? ? ? 1 1 1 1 C10 ? bmse000793 4 6 1 ? ? 78.322 ? ? ? 1 1 1 1 C11 ? bmse000793 4 6 1 ? ? 78.322 ? ? ? 1 1 1 1 C13 ? bmse000793 4 6 1 ? ? 78.322 ? ? ? 1 1 1 1 C14 ? bmse000793 4 6 1 ? ? 78.322 ? ? ? 1 1 1 1 C15 ? bmse000793 4 6 1 ? ? 78.322 ? ? ? 1 1 1 1 C16 ? bmse000793 4 7 1 ? ? 78.300 ? ? ? 1 1 1 1 C10 ? bmse000793 4 7 1 ? ? 78.300 ? ? ? 1 1 1 1 C11 ? bmse000793 4 7 1 ? ? 78.300 ? ? ? 1 1 1 1 C13 ? bmse000793 4 7 1 ? ? 78.300 ? ? ? 1 1 1 1 C14 ? bmse000793 4 7 1 ? ? 78.300 ? ? ? 1 1 1 1 C15 ? bmse000793 4 7 1 ? ? 78.300 ? ? ? 1 1 1 1 C16 ? bmse000793 4 8 1 ? ? 76.717 ? ? ? 1 1 1 1 C10 ? bmse000793 4 8 1 ? ? 76.717 ? ? ? 1 1 1 1 C11 ? bmse000793 4 8 1 ? ? 76.717 ? ? ? 1 1 1 1 C13 ? bmse000793 4 8 1 ? ? 76.717 ? ? ? 1 1 1 1 C14 ? bmse000793 4 8 1 ? ? 76.717 ? ? ? 1 1 1 1 C15 ? bmse000793 4 8 1 ? ? 76.717 ? ? ? 1 1 1 1 C16 ? bmse000793 4 9 1 ? ? 76.623 ? ? ? 1 1 1 1 C10 ? bmse000793 4 9 1 ? ? 76.623 ? ? ? 1 1 1 1 C11 ? bmse000793 4 9 1 ? ? 76.623 ? ? ? 1 1 1 1 C13 ? bmse000793 4 9 1 ? ? 76.623 ? ? ? 1 1 1 1 C14 ? bmse000793 4 9 1 ? ? 76.623 ? ? ? 1 1 1 1 C15 ? bmse000793 4 9 1 ? ? 76.623 ? ? ? 1 1 1 1 C16 ? bmse000793 4 10 1 ? ? 75.493 ? ? ? 1 1 1 1 C10 ? bmse000793 4 10 1 ? ? 75.493 ? ? ? 1 1 1 1 C11 ? bmse000793 4 10 1 ? ? 75.493 ? ? ? 1 1 1 1 C13 ? bmse000793 4 10 1 ? ? 75.493 ? ? ? 1 1 1 1 C14 ? bmse000793 4 10 1 ? ? 75.493 ? ? ? 1 1 1 1 C15 ? bmse000793 4 10 1 ? ? 75.493 ? ? ? 1 1 1 1 C16 ? bmse000793 4 11 1 ? ? 74.096 ? ? ? 1 1 1 1 C10 ? bmse000793 4 11 1 ? ? 74.096 ? ? ? 1 1 1 1 C11 ? bmse000793 4 11 1 ? ? 74.096 ? ? ? 1 1 1 1 C13 ? bmse000793 4 11 1 ? ? 74.096 ? ? ? 1 1 1 1 C14 ? bmse000793 4 11 1 ? ? 74.096 ? ? ? 1 1 1 1 C15 ? bmse000793 4 11 1 ? ? 74.096 ? ? ? 1 1 1 1 C16 ? bmse000793 4 12 1 ? ? 73.667 ? ? ? 1 1 1 1 C10 ? bmse000793 4 12 1 ? ? 73.667 ? ? ? 1 1 1 1 C11 ? bmse000793 4 12 1 ? ? 73.667 ? ? ? 1 1 1 1 C13 ? bmse000793 4 12 1 ? ? 73.667 ? ? ? 1 1 1 1 C14 ? bmse000793 4 12 1 ? ? 73.667 ? ? ? 1 1 1 1 C15 ? bmse000793 4 12 1 ? ? 73.667 ? ? ? 1 1 1 1 C16 ? bmse000793 4 13 1 ? ? 71.915 ? ? ? 1 1 1 1 C10 ? bmse000793 4 13 1 ? ? 71.915 ? ? ? 1 1 1 1 C11 ? bmse000793 4 13 1 ? ? 71.915 ? ? ? 1 1 1 1 C13 ? bmse000793 4 13 1 ? ? 71.915 ? ? ? 1 1 1 1 C14 ? bmse000793 4 13 1 ? ? 71.915 ? ? ? 1 1 1 1 C15 ? bmse000793 4 13 1 ? ? 71.915 ? ? ? 1 1 1 1 C16 ? bmse000793 4 14 1 ? ? 67.944 ? ? ? 1 1 1 1 C17 ? bmse000793 4 14 1 ? ? 67.944 ? ? ? 1 1 1 1 C19 ? bmse000793 4 15 1 ? ? 65.726 ? ? ? 1 1 1 1 C17 ? bmse000793 4 15 1 ? ? 65.726 ? ? ? 1 1 1 1 C19 ? bmse000793 4 16 1 ? ? 61.555 ? ? ? 1 1 1 1 C17 ? bmse000793 4 16 1 ? ? 61.555 ? ? ? 1 1 1 1 C19 ? bmse000793 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000793 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 8 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000793 5 2 C 13 "Full C" ? 18225.5360006456 ? ? bmse000793 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000793 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000793 5 2 ? ? bmse000793 5 3 ? ? bmse000793 5 4 ? ? bmse000793 5 5 ? ? bmse000793 5 6 ? ? bmse000793 5 7 ? ? bmse000793 5 8 ? ? bmse000793 5 9 ? ? bmse000793 5 10 ? ? bmse000793 5 11 ? ? bmse000793 5 12 ? ? bmse000793 5 13 ? ? bmse000793 5 14 ? ? bmse000793 5 15 ? ? bmse000793 5 16 ? ? bmse000793 5 17 ? ? bmse000793 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.440 ? ? ? 1JCH bmse000793 5 1 2 104.511 ? ? ? 1JCH bmse000793 5 2 1 4.573 ? ? ? 1JCH bmse000793 5 2 2 99.167 ? ? ? 1JCH bmse000793 5 3 1 5.168 ? ? ? 1JCH bmse000793 5 3 2 94.704 ? ? ? 1JCH bmse000793 5 4 1 3.749 ? ? ? 1JCH bmse000793 5 4 2 79.115 ? ? ? 1JCH bmse000793 5 5 1 3.413 ? ? ? 1JCH bmse000793 5 5 2 78.250 ? ? ? 1JCH bmse000793 5 6 1 3.235 ? ? ? 1JCH bmse000793 5 6 2 76.636 ? ? ? 1JCH bmse000793 5 7 1 3.532 ? ? ? 1JCH bmse000793 5 7 2 76.566 ? ? ? 1JCH bmse000793 5 8 1 3.245 ? ? ? 1JCH bmse000793 5 8 2 75.420 ? ? ? 1JCH bmse000793 5 9 1 3.532 ? ? ? 1JCH bmse000793 5 9 2 74.040 ? ? ? 1JCH bmse000793 5 10 1 3.739 ? ? ? 1JCH bmse000793 5 10 2 73.620 ? ? ? 1JCH bmse000793 5 11 1 3.612 ? ? ? 1JCH bmse000793 5 11 2 71.842 ? ? ? 1JCH bmse000793 5 12 1 3.957 ? ? ? 1JCH bmse000793 5 12 2 67.893 ? ? ? 1JCH bmse000793 5 13 1 3.292 ? ? ? 1JCH bmse000793 5 13 2 67.868 ? ? ? 1JCH bmse000793 5 14 1 4.043 ? ? ? 1JCH bmse000793 5 14 2 65.663 ? ? ? 1JCH bmse000793 5 15 1 3.372 ? ? ? 1JCH bmse000793 5 15 2 65.613 ? ? ? 1JCH bmse000793 5 16 1 3.804 ? ? ? 1JCH bmse000793 5 16 2 61.452 ? ? ? 1JCH bmse000793 5 17 1 3.735 ? ? ? 1JCH bmse000793 5 17 2 61.452 ? ? ? 1JCH bmse000793 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 4.440 ? ? ? 1 1 1 1 H22 ? bmse000793 5 1 1 ? ? 4.440 ? ? ? 1 1 1 1 H29 ? bmse000793 5 1 2 ? ? 104.511 ? ? ? 1 1 1 1 C12 ? bmse000793 5 1 2 ? ? 104.511 ? ? ? 1 1 1 1 C18 ? bmse000793 5 2 1 ? ? 4.573 ? ? ? 1 1 1 1 H22 ? bmse000793 5 2 1 ? ? 4.573 ? ? ? 1 1 1 1 H29 ? bmse000793 5 2 2 ? ? 99.167 ? ? ? 1 1 1 1 C12 ? bmse000793 5 2 2 ? ? 99.167 ? ? ? 1 1 1 1 C18 ? bmse000793 5 3 1 ? ? 5.168 ? ? ? 1 1 1 1 H22 ? bmse000793 5 3 1 ? ? 5.168 ? ? ? 1 1 1 1 H29 ? bmse000793 5 3 2 ? ? 94.704 ? ? ? 1 1 1 1 C12 ? bmse000793 5 3 2 ? ? 94.704 ? ? ? 1 1 1 1 C18 ? bmse000793 5 4 1 ? ? 3.749 ? ? ? 1 1 1 1 H20 ? bmse000793 5 4 1 ? ? 3.749 ? ? ? 1 1 1 1 H21 ? bmse000793 5 4 1 ? ? 3.749 ? ? ? 1 1 1 1 H23 ? bmse000793 5 4 1 ? ? 3.749 ? ? ? 1 1 1 1 H24 ? bmse000793 5 4 1 ? ? 3.749 ? ? ? 1 1 1 1 H25 ? bmse000793 5 4 1 ? ? 3.749 ? ? ? 1 1 1 1 H26 ? bmse000793 5 4 2 ? ? 79.115 ? ? ? 1 1 1 1 C10 ? bmse000793 5 4 2 ? ? 79.115 ? ? ? 1 1 1 1 C11 ? bmse000793 5 4 2 ? ? 79.115 ? ? ? 1 1 1 1 C13 ? bmse000793 5 4 2 ? ? 79.115 ? ? ? 1 1 1 1 C14 ? bmse000793 5 4 2 ? ? 79.115 ? ? ? 1 1 1 1 C15 ? bmse000793 5 4 2 ? ? 79.115 ? ? ? 1 1 1 1 C16 ? bmse000793 5 5 1 ? ? 3.413 ? ? ? 1 1 1 1 H20 ? bmse000793 5 5 1 ? ? 3.413 ? ? ? 1 1 1 1 H21 ? bmse000793 5 5 1 ? ? 3.413 ? ? ? 1 1 1 1 H23 ? bmse000793 5 5 1 ? ? 3.413 ? ? ? 1 1 1 1 H24 ? bmse000793 5 5 1 ? ? 3.413 ? ? ? 1 1 1 1 H25 ? bmse000793 5 5 1 ? ? 3.413 ? ? ? 1 1 1 1 H26 ? bmse000793 5 5 2 ? ? 78.250 ? ? ? 1 1 1 1 C10 ? bmse000793 5 5 2 ? ? 78.250 ? ? ? 1 1 1 1 C11 ? bmse000793 5 5 2 ? ? 78.250 ? ? ? 1 1 1 1 C13 ? bmse000793 5 5 2 ? ? 78.250 ? ? ? 1 1 1 1 C14 ? bmse000793 5 5 2 ? ? 78.250 ? ? ? 1 1 1 1 C15 ? bmse000793 5 5 2 ? ? 78.250 ? ? ? 1 1 1 1 C16 ? bmse000793 5 6 1 ? ? 3.235 ? ? ? 1 1 1 1 H20 ? bmse000793 5 6 1 ? ? 3.235 ? ? ? 1 1 1 1 H21 ? bmse000793 5 6 1 ? ? 3.235 ? ? ? 1 1 1 1 H23 ? bmse000793 5 6 1 ? ? 3.235 ? ? ? 1 1 1 1 H24 ? bmse000793 5 6 1 ? ? 3.235 ? ? ? 1 1 1 1 H25 ? bmse000793 5 6 1 ? ? 3.235 ? ? ? 1 1 1 1 H26 ? bmse000793 5 6 2 ? ? 76.636 ? ? ? 1 1 1 1 C10 ? bmse000793 5 6 2 ? ? 76.636 ? ? ? 1 1 1 1 C11 ? bmse000793 5 6 2 ? ? 76.636 ? ? ? 1 1 1 1 C13 ? bmse000793 5 6 2 ? ? 76.636 ? ? ? 1 1 1 1 C14 ? bmse000793 5 6 2 ? ? 76.636 ? ? ? 1 1 1 1 C15 ? bmse000793 5 6 2 ? ? 76.636 ? ? ? 1 1 1 1 C16 ? bmse000793 5 7 1 ? ? 3.532 ? ? ? 1 1 1 1 H20 ? bmse000793 5 7 1 ? ? 3.532 ? ? ? 1 1 1 1 H21 ? bmse000793 5 7 1 ? ? 3.532 ? ? ? 1 1 1 1 H23 ? bmse000793 5 7 1 ? ? 3.532 ? ? ? 1 1 1 1 H24 ? bmse000793 5 7 1 ? ? 3.532 ? ? ? 1 1 1 1 H25 ? bmse000793 5 7 1 ? ? 3.532 ? ? ? 1 1 1 1 H26 ? bmse000793 5 7 2 ? ? 76.566 ? ? ? 1 1 1 1 C10 ? bmse000793 5 7 2 ? ? 76.566 ? ? ? 1 1 1 1 C11 ? bmse000793 5 7 2 ? ? 76.566 ? ? ? 1 1 1 1 C13 ? bmse000793 5 7 2 ? ? 76.566 ? ? ? 1 1 1 1 C14 ? bmse000793 5 7 2 ? ? 76.566 ? ? ? 1 1 1 1 C15 ? bmse000793 5 7 2 ? ? 76.566 ? ? ? 1 1 1 1 C16 ? bmse000793 5 8 1 ? ? 3.245 ? ? ? 1 1 1 1 H20 ? bmse000793 5 8 1 ? ? 3.245 ? ? ? 1 1 1 1 H21 ? bmse000793 5 8 1 ? ? 3.245 ? ? ? 1 1 1 1 H23 ? bmse000793 5 8 1 ? ? 3.245 ? ? ? 1 1 1 1 H24 ? bmse000793 5 8 1 ? ? 3.245 ? ? ? 1 1 1 1 H25 ? bmse000793 5 8 1 ? ? 3.245 ? ? ? 1 1 1 1 H26 ? bmse000793 5 8 2 ? ? 75.420 ? ? ? 1 1 1 1 C10 ? bmse000793 5 8 2 ? ? 75.420 ? ? ? 1 1 1 1 C11 ? bmse000793 5 8 2 ? ? 75.420 ? ? ? 1 1 1 1 C13 ? bmse000793 5 8 2 ? ? 75.420 ? ? ? 1 1 1 1 C14 ? bmse000793 5 8 2 ? ? 75.420 ? ? ? 1 1 1 1 C15 ? bmse000793 5 8 2 ? ? 75.420 ? ? ? 1 1 1 1 C16 ? bmse000793 5 9 1 ? ? 3.532 ? ? ? 1 1 1 1 H20 ? bmse000793 5 9 1 ? ? 3.532 ? ? ? 1 1 1 1 H21 ? bmse000793 5 9 1 ? ? 3.532 ? ? ? 1 1 1 1 H23 ? bmse000793 5 9 1 ? ? 3.532 ? ? ? 1 1 1 1 H24 ? bmse000793 5 9 1 ? ? 3.532 ? ? ? 1 1 1 1 H25 ? bmse000793 5 9 1 ? ? 3.532 ? ? ? 1 1 1 1 H26 ? bmse000793 5 9 2 ? ? 74.040 ? ? ? 1 1 1 1 C10 ? bmse000793 5 9 2 ? ? 74.040 ? ? ? 1 1 1 1 C11 ? bmse000793 5 9 2 ? ? 74.040 ? ? ? 1 1 1 1 C13 ? bmse000793 5 9 2 ? ? 74.040 ? ? ? 1 1 1 1 C14 ? bmse000793 5 9 2 ? ? 74.040 ? ? ? 1 1 1 1 C15 ? bmse000793 5 9 2 ? ? 74.040 ? ? ? 1 1 1 1 C16 ? bmse000793 5 10 1 ? ? 3.739 ? ? ? 1 1 1 1 H20 ? bmse000793 5 10 1 ? ? 3.739 ? ? ? 1 1 1 1 H21 ? bmse000793 5 10 1 ? ? 3.739 ? ? ? 1 1 1 1 H23 ? bmse000793 5 10 1 ? ? 3.739 ? ? ? 1 1 1 1 H24 ? bmse000793 5 10 1 ? ? 3.739 ? ? ? 1 1 1 1 H25 ? bmse000793 5 10 1 ? ? 3.739 ? ? ? 1 1 1 1 H26 ? bmse000793 5 10 2 ? ? 73.620 ? ? ? 1 1 1 1 C10 ? bmse000793 5 10 2 ? ? 73.620 ? ? ? 1 1 1 1 C11 ? bmse000793 5 10 2 ? ? 73.620 ? ? ? 1 1 1 1 C13 ? bmse000793 5 10 2 ? ? 73.620 ? ? ? 1 1 1 1 C14 ? bmse000793 5 10 2 ? ? 73.620 ? ? ? 1 1 1 1 C15 ? bmse000793 5 10 2 ? ? 73.620 ? ? ? 1 1 1 1 C16 ? bmse000793 5 11 1 ? ? 3.612 ? ? ? 1 1 1 1 H20 ? bmse000793 5 11 1 ? ? 3.612 ? ? ? 1 1 1 1 H21 ? bmse000793 5 11 1 ? ? 3.612 ? ? ? 1 1 1 1 H23 ? bmse000793 5 11 1 ? ? 3.612 ? ? ? 1 1 1 1 H24 ? bmse000793 5 11 1 ? ? 3.612 ? ? ? 1 1 1 1 H25 ? bmse000793 5 11 1 ? ? 3.612 ? ? ? 1 1 1 1 H26 ? bmse000793 5 11 2 ? ? 71.842 ? ? ? 1 1 1 1 C10 ? bmse000793 5 11 2 ? ? 71.842 ? ? ? 1 1 1 1 C11 ? bmse000793 5 11 2 ? ? 71.842 ? ? ? 1 1 1 1 C13 ? bmse000793 5 11 2 ? ? 71.842 ? ? ? 1 1 1 1 C14 ? bmse000793 5 11 2 ? ? 71.842 ? ? ? 1 1 1 1 C15 ? bmse000793 5 11 2 ? ? 71.842 ? ? ? 1 1 1 1 C16 ? bmse000793 5 12 1 ? ? 3.957 ? ? ? 1 1 1 1 H27 ? bmse000793 5 12 1 ? ? 3.957 ? ? ? 1 1 1 1 H28 ? bmse000793 5 12 1 ? ? 3.957 ? ? ? 1 1 1 1 H30 ? bmse000793 5 12 1 ? ? 3.957 ? ? ? 1 1 1 1 H31 ? bmse000793 5 12 2 ? ? 67.893 ? ? ? 1 1 1 1 C17 ? bmse000793 5 12 2 ? ? 67.893 ? ? ? 1 1 1 1 C19 ? bmse000793 5 13 1 ? ? 3.292 ? ? ? 1 1 1 1 H27 ? bmse000793 5 13 1 ? ? 3.292 ? ? ? 1 1 1 1 H28 ? bmse000793 5 13 1 ? ? 3.292 ? ? ? 1 1 1 1 H30 ? bmse000793 5 13 1 ? ? 3.292 ? ? ? 1 1 1 1 H31 ? bmse000793 5 13 2 ? ? 67.868 ? ? ? 1 1 1 1 C17 ? bmse000793 5 13 2 ? ? 67.868 ? ? ? 1 1 1 1 C19 ? bmse000793 5 14 1 ? ? 4.043 ? ? ? 1 1 1 1 H27 ? bmse000793 5 14 1 ? ? 4.043 ? ? ? 1 1 1 1 H28 ? bmse000793 5 14 1 ? ? 4.043 ? ? ? 1 1 1 1 H30 ? bmse000793 5 14 1 ? ? 4.043 ? ? ? 1 1 1 1 H31 ? bmse000793 5 14 2 ? ? 65.663 ? ? ? 1 1 1 1 C17 ? bmse000793 5 14 2 ? ? 65.663 ? ? ? 1 1 1 1 C19 ? bmse000793 5 15 1 ? ? 3.372 ? ? ? 1 1 1 1 H27 ? bmse000793 5 15 1 ? ? 3.372 ? ? ? 1 1 1 1 H28 ? bmse000793 5 15 1 ? ? 3.372 ? ? ? 1 1 1 1 H30 ? bmse000793 5 15 1 ? ? 3.372 ? ? ? 1 1 1 1 H31 ? bmse000793 5 15 2 ? ? 65.613 ? ? ? 1 1 1 1 C17 ? bmse000793 5 15 2 ? ? 65.613 ? ? ? 1 1 1 1 C19 ? bmse000793 5 16 1 ? ? 3.804 ? ? ? 1 1 1 1 H27 ? bmse000793 5 16 1 ? ? 3.804 ? ? ? 1 1 1 1 H28 ? bmse000793 5 16 1 ? ? 3.804 ? ? ? 1 1 1 1 H30 ? bmse000793 5 16 1 ? ? 3.804 ? ? ? 1 1 1 1 H31 ? bmse000793 5 16 2 ? ? 61.452 ? ? ? 1 1 1 1 C17 ? bmse000793 5 16 2 ? ? 61.452 ? ? ? 1 1 1 1 C19 ? bmse000793 5 17 1 ? ? 3.735 ? ? ? 1 1 1 1 H27 ? bmse000793 5 17 1 ? ? 3.735 ? ? ? 1 1 1 1 H28 ? bmse000793 5 17 1 ? ? 3.735 ? ? ? 1 1 1 1 H30 ? bmse000793 5 17 1 ? ? 3.735 ? ? ? 1 1 1 1 H31 ? bmse000793 5 17 2 ? ? 61.452 ? ? ? 1 1 1 1 C17 ? bmse000793 5 17 2 ? ? 61.452 ? ? ? 1 1 1 1 C19 ? bmse000793 5 stop_ save_